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WATER27 results

Density functional: B97-D3

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. D3(0) D3(BJ)
1 H2O2 H2O -1 2 5.01 -0.25 -0.40
2 H2O3 H2O -1 3 15.8 -0.82 -1.22
3 H2O4 H2O -1 4 27.4 -0.83 -0.97
4 H2O5 H2O -1 5 35.9 -1.12 -1.22
5 H2O6 H2O -1 6 46.0 -1.13 -2.54
6 H2O6c H2O -1 6 45.8 -1.32 -2.11
7 H2O6b H2O -1 6 45.3 -1.36 -1.73
8 H2O6c2 H2O -1 6 44.3 -1.61 -1.73
9 H2O8d2d H2O -1 8 72.6 -1.97 -2.70
10 H2O8s4 H2O -1 8 72.6 -1.96 -2.69
11 H2O20 H2O -1 20 198.6 -4.64 -5.43
12 H2O20fc H2O -1 20 208.0 -7.07 -10.29
13 H2O20fs H2O -1 20 208.0 -7.12 -9.89
14 H2O20es H2O -1 20 209.7 -6.81 -8.73
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.57 1.88
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.00 1.30
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.28 0.53
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -0.39 -0.80
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.31 -0.13
20 OHmH2O OHm H2O -1 1 1 26.6 0.44 0.74
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.47 -0.10
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.64 -0.28
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.08 -1.67
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.58 -1.31
25 OHmH2O5 OHm H2O -1 1 5 100.7 -0.82 -2.54
26 OHmH2O6 OHm H2O -1 1 6 115.7 -0.98 -2.45
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -5.45 -7.89
MD -1.68 -2.38
MAD 1.93 2.71
RMSD 2.88 4.00